1-cycloheptyl-3,5,5-trimethylhexan-1-one

C16H30O — CID 115794795

IUPAC1-cycloheptyl-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)C1CCCCCC1)CC(C)(C)C
InChIInChI=1S/C16H30O/c1-13(12-16(2,3)4)11-15(17)14-9-7-5-6-8-10-14/h13-14H,5-12H2,1-4H3
InChIKeyBNFMQCLIMDZGCL-UHFFFAOYSA-N
MW238.41 g/mol
LogP4.99
Rot. Bonds4

About 1-cycloheptyl-3,5,5-trimethylhexan-1-one

1-cycloheptyl-3,5,5-trimethylhexan-1-one (PubChem CID 115794795) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 1-cycloheptyl-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-cycloheptyl-3,5,5-trimethylhexan-1-one
PubChem CID115794795
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name1-cycloheptyl-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)C1CCCCCC1)CC(C)(C)C
InChIInChI=1S/C16H30O/c1-13(12-16(2,3)4)11-15(17)14-9-7-5-6-8-10-14/h13-14H,5-12H2,1-4H3
InChIKeyBNFMQCLIMDZGCL-UHFFFAOYSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-cycloheptyl-3,5,5-trimethylhexan-1-one (CID 115794795) is 1-cycloheptyl-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-cycloheptyl-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-cycloheptyl-3,5,5-trimethylhexan-1-one is CC(CC(=O)C1CCCCCC1)CC(C)(C)C.
What is the InChIKey of 1-cycloheptyl-3,5,5-trimethylhexan-1-one?
The InChIKey is BNFMQCLIMDZGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O/c1-13(12-16(2,3)4)11-15(17)14-9-7-5-6-8-10-14/h13-14H,5-12H2,1-4H3.
What are the key properties of 1-cycloheptyl-3,5,5-trimethylhexan-1-one?
1-cycloheptyl-3,5,5-trimethylhexan-1-one has a molecular weight of 238.41 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 115794795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).